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5 results in Keywords: latent space

Theoretical and Computational Chemistry

Transfer learning with graph neural networks for improved molecular property prediction in the multi-fidelity setting

David Buterez, Jon Paul Janet, Steven Kiddle, Dino Oglic, Pietro Liò

Version 3 posted 19 January 2024

1,757

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Theoretical and Computational Chemistry

Eigencages: Learning a Latent Space of Porous Cage Molecules

Arni Sturluson, Melanie T. Huynh, Arthur H. P. York, Cory Simon

Version 3 posted 14 November 2018

1,254

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Theoretical and Computational Chemistry

MF-PCBA: Multi-fidelity high-throughput screening benchmarks for drug discovery and machine learning

David Buterez, Jon Paul Janet, Steven J. Kiddle, Pietro Liò

Version 1 posted 14 November 2022

563

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Theoretical and Computational Chemistry

Augmenting Genetic Algorithms with Machine Learning for Inverse Molecular Design

Hannes Kneiding, David Balcells

Version 1 posted 12 March 2024

426

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Theoretical and Computational Chemistry

IEV2Mol: Molecular Generative Model Considering Protein-Ligand Interaction Energy Vectors

Mami Ozawa, NOBUAKI YASUO, Masakazu Sekijima

Version 1 posted 14 May 2024

161

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